cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C23H28O10 — CID 67083781

IUPACcyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC=C(C)C(=O)C1.COC(=O)CC(O)(CC(=O)O)C(=O)O.O=C1C=CC(=O)C=C1
InChIInChI=1S/C10H14O.C7H10O7.C6H4O2/c1-7(2)9-5-4-8(3)10(11)6-9;1-14-5(10)3-7(13,6(11)12)2-4(8)9;7-5-1-2-6(8)4-3-5/h4,9H,1,5-6H2,2-3H3;13H,2-3H2,1H3,(H,8,9)(H,11,12);1-4H
InChIKeyPHEOSGJNXORSFM-UHFFFAOYSA-N
MW464.47 g/mol
LogP1.58
Rot. Bonds6

About cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 67083781) has the molecular formula C23H28O10 and a molecular weight of 464.47 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID67083781
Molecular FormulaC23H28O10
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Namecyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC=C(C)C(=O)C1.COC(=O)CC(O)(CC(=O)O)C(=O)O.O=C1C=CC(=O)C=C1
InChIInChI=1S/C10H14O.C7H10O7.C6H4O2/c1-7(2)9-5-4-8(3)10(11)6-9;1-14-5(10)3-7(13,6(11)12)2-4(8)9;7-5-1-2-6(8)4-3-5/h4,9H,1,5-6H2,2-3H3;13H,2-3H2,1H3,(H,8,9)(H,11,12);1-4H
InChIKeyPHEOSGJNXORSFM-UHFFFAOYSA-N
XLogP1.58
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 67083781) is cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC=C(C)C(=O)C1.COC(=O)CC(O)(CC(=O)O)C(=O)O.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is PHEOSGJNXORSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C7H10O7.C6H4O2/c1-7(2)9-5-4-8(3)10(11)6-9;1-14-5(10)3-7(13,6(11)12)2-4(8)9;7-5-1-2-6(8)4-3-5/h4,9H,1,5-6H2,2-3H3;13H,2-3H2,1H3,(H,8,9)(H,11,12);1-4H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 464.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;2-hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 67083781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).